CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110700_p0 (11575)

Formula C₃₁H₃₅FN₂O₇S

MW 598.69

InChIKey QTVSQTWJVXHECP-CSKMVECVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 81

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 1.63

logP 5.665

PSA 113.99

MR 159.294

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -238.99172

PM7_Total_Energy_ev -7360.35786

PM7_Electronic_Energy_ev -74170.22614

PM7_Dipole_Debye 2.74644

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.874

PM7_LUMO_Energy_ev -0.099

PM7_COSMO_Area_square_ang 557.61

PM7_COSMO_Volue_cubic_ang 700.82

PM7_Electron_Affinity_ev 0.099

PM7_Ionization_Energy_ev 8.874

PM7_Energy_Gap_ev 8.775

PM7_Global_Hardness_ev 4.3875

PM7_Global_Softness_ev 0.22792022792022792

PM7_Chemical_Potential_ev -4.4865

PM7_Electronigativity_ev 4.4865

PM7_Back_Donation_Energy_ev -1.096875

PM7_Electrophilicity_ev 2.293866923076923

OPENEYE_Name (1~{R},2~{R},3~{R},4~{S})-4-(1,3-benzodioxol-5-yl)-1-[2-[benzylsulfonyl(propyl)amino]ethyl]-2-(3-fluoro-4-methoxy-phenyl)pyrrolidine-3-carboxylic acid

SMILES c1ccc(cc1)CS(=O)(=O)N(CCC)CCN2CC(C(C2c3ccc(c(c3)F)OC)C(=O)O)c4ccc5c(c4)OCO5

Canonical_SMILES CCCN(S(=O)(=O)Cc1ccccc1)CCN1C[C@@H]([C@H]([C@@H]1c1ccc(c(c1)F)OC)C(=O)O)c1ccc2c(c1)OCO2

InChI 1/C31H35FN2O7S/c1-3-13-34(42(37,38)19-21-7-5-4-6-8-21)15-14-33-18-24(22-9-12-27-28(17-22)41-20-40-27)29(31(35)36)30(33)23-10-11-26(39-2)25(32)16-23/h4-12,16-17,24,29-30H,3,13-15,18-20H2,1-2H3,(H,35,36)/f/h35H

InChI_3D 1S/C31H35FN2O7S/c1-3-13-34(42(37,38)19-21-7-5-4-6-8-21)15-14-33-18-24(22-9-12-27-28(17-22)41-20-40-27)29(31(35)36)30(33)23-10-11-26(39-2)25(32)16-23/h4-12,16-17,24,29-30H,3,13-15,18-20H2,1-2H3,(H,35,36)/t24-,29-,30+/m1/s1

AuxInfo 1/1/N:25,26,28,1,2,3,6,7,4,5,9,8,30,29,31,11,10,20,27,21,14,12,13,22,18,17,15,16,24,23,19,41,32,33,34,39,35,36,40,37,38,42/E:(5,6)(7,8)(35,36)(37,38)/F:25,26,28,1,2,3,6,7,4,5,9,8,30,29,31,11,10,20,27,21,14,12,13,22,18,17,15,16,24,23,19,41,32,33,39,34,35,36,40,37,38,42/E:(5,6)(7,8)(37,38)/CRV:42.6/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;d5;;;s4d10;s5d11;d6s7;s8;s10d15;s9;s11d17;;;;s12s20;s13;s19s22s23;;;s14;s25;;s28;s29;s20s23s29;s30s31;d19;;;s15s21;s16s21;s19;s17s26;s18;s27s33d35d36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s39;/rC:4.8315,7.0544,0;3.9662,7.5556,0;4.8359,6.0544,0;-2.3851,.3868,0;3.015,-.7574,0;3.0964,7.0517,0;3.9662,5.5505,0;-3.3701,.1838,0;3.9261,-1.1697,0;-2.0246,-1.3116,0;3.7259,.8255,0;-1.7124,-.3609,0;2.9108,.2372,0;3.092,6.0466,0;-3.6756,-.7743,0;-3.002,-1.523,0;4.7412,-.5814,0;4.6452,.4191,0;.8172,-1.7403,0;-.3065,.9518,0;-4.4909,-2.1853,0;;1.3133,.9518,0;1.0015,0,0;-2.1042,6.0386,0;5.7506,-1.9889,0;2.2267,5.5452,0;-1.2374,5.5399,0;.4993,2.5426,0;-.3706,5.0413,0;.4977,3.5426,0;.5008,1.5426,0;.4962,4.5426,0;-.0967,-2.1463,0;.8602,5.9092,0;1.8628,4.1787,0;-4.5957,-1.1838,0;-3.5058,-2.395,0;1.6257,-2.3287,0;5.6522,-.9938,0;5.4561,1.0043,0;1.3615,5.0439,0;5.2641,7.3051,0;3.9661,8.0556,0;5.2697,5.8057,0;-2.2291,.8619,0;2.6096,-1.05,0;2.6637,7.3023,0;3.9684,5.0505,0;-3.7046,.5555,0;3.976,-1.6672,0;-1.69,-1.6831,0;3.6737,1.3227,0;-.7634,.7487,0;-.5571,1.3845,0;-4.9909,-2.1851,0;-4.5433,-2.6825,0;.0518,-.4973,0;1.5638,1.3845,0;1.4904,-.1047,0;-1.8548,6.472,0;-2.3535,5.6052,0;-2.5375,6.288,0;5.2531,-2.0381,0;6.2482,-1.9397,0;5.7999,-2.4865,0;1.9761,5.9779,0;2.4774,5.1126,0;-1.4867,5.1066,0;-.988,5.9733,0;-.0007,2.5418,0;.9993,2.5434,0;-.6199,4.6079,0;-.1212,5.4747,0;.9977,3.5434,0;-.0023,3.5418,0;1.5731,-2.8259,0;

Duplicates CHEMBL110700_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110700_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110700_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110700_p0.sdf

Formula	C₃₁H₃₅FN₂O₇S
MW	598.69
InChIKey	QTVSQTWJVXHECP-CSKMVECVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	81
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	1.63
logP	5.665
PSA	113.99
MR	159.294
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-238.99172
PM7_Total_Energy_ev	-7360.35786
PM7_Electronic_Energy_ev	-74170.22614
PM7_Dipole_Debye	2.74644
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.874
PM7_LUMO_Energy_ev	-0.099
PM7_COSMO_Area_square_ang	557.61
PM7_COSMO_Volue_cubic_ang	700.82
PM7_Electron_Affinity_ev	0.099
PM7_Ionization_Energy_ev	8.874
PM7_Energy_Gap_ev	8.775
PM7_Global_Hardness_ev	4.3875
PM7_Global_Softness_ev	0.22792022792022792
PM7_Chemical_Potential_ev	-4.4865
PM7_Electronigativity_ev	4.4865
PM7_Back_Donation_Energy_ev	-1.096875
PM7_Electrophilicity_ev	2.293866923076923
OPENEYE_Name	(1~{R},2~{R},3~{R},4~{S})-4-(1,3-benzodioxol-5-yl)-1-[2-[benzylsulfonyl(propyl)amino]ethyl]-2-(3-fluoro-4-methoxy-phenyl)pyrrolidine-3-carboxylic acid
SMILES	c1ccc(cc1)CS(=O)(=O)N(CCC)CCN2CC(C(C2c3ccc(c(c3)F)OC)C(=O)O)c4ccc5c(c4)OCO5
Canonical_SMILES	CCCN(S(=O)(=O)Cc1ccccc1)CCN1C[C@@H]([C@H]([C@@H]1c1ccc(c(c1)F)OC)C(=O)O)c1ccc2c(c1)OCO2
InChI	1/C31H35FN2O7S/c1-3-13-34(42(37,38)19-21-7-5-4-6-8-21)15-14-33-18-24(22-9-12-27-28(17-22)41-20-40-27)29(31(35)36)30(33)23-10-11-26(39-2)25(32)16-23/h4-12,16-17,24,29-30H,3,13-15,18-20H2,1-2H3,(H,35,36)/f/h35H
InChI_3D	1S/C31H35FN2O7S/c1-3-13-34(42(37,38)19-21-7-5-4-6-8-21)15-14-33-18-24(22-9-12-27-28(17-22)41-20-40-27)29(31(35)36)30(33)23-10-11-26(39-2)25(32)16-23/h4-12,16-17,24,29-30H,3,13-15,18-20H2,1-2H3,(H,35,36)/t24-,29-,30+/m1/s1
AuxInfo	1/1/N:25,26,28,1,2,3,6,7,4,5,9,8,30,29,31,11,10,20,27,21,14,12,13,22,18,17,15,16,24,23,19,41,32,33,34,39,35,36,40,37,38,42/E:(5,6)(7,8)(35,36)(37,38)/F:25,26,28,1,2,3,6,7,4,5,9,8,30,29,31,11,10,20,27,21,14,12,13,22,18,17,15,16,24,23,19,41,32,33,39,34,35,36,40,37,38,42/E:(5,6)(7,8)(37,38)/CRV:42.6/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;d5;;;s4d10;s5d11;d6s7;s8;s10d15;s9;s11d17;;;;s12s20;s13;s19s22s23;;;s14;s25;;s28;s29;s20s23s29;s30s31;d19;;;s15s21;s16s21;s19;s17s26;s18;s27s33d35d36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s39;/rC:4.8315,7.0544,0;3.9662,7.5556,0;4.8359,6.0544,0;-2.3851,.3868,0;3.015,-.7574,0;3.0964,7.0517,0;3.9662,5.5505,0;-3.3701,.1838,0;3.9261,-1.1697,0;-2.0246,-1.3116,0;3.7259,.8255,0;-1.7124,-.3609,0;2.9108,.2372,0;3.092,6.0466,0;-3.6756,-.7743,0;-3.002,-1.523,0;4.7412,-.5814,0;4.6452,.4191,0;.8172,-1.7403,0;-.3065,.9518,0;-4.4909,-2.1853,0;;1.3133,.9518,0;1.0015,0,0;-2.1042,6.0386,0;5.7506,-1.9889,0;2.2267,5.5452,0;-1.2374,5.5399,0;.4993,2.5426,0;-.3706,5.0413,0;.4977,3.5426,0;.5008,1.5426,0;.4962,4.5426,0;-.0967,-2.1463,0;.8602,5.9092,0;1.8628,4.1787,0;-4.5957,-1.1838,0;-3.5058,-2.395,0;1.6257,-2.3287,0;5.6522,-.9938,0;5.4561,1.0043,0;1.3615,5.0439,0;5.2641,7.3051,0;3.9661,8.0556,0;5.2697,5.8057,0;-2.2291,.8619,0;2.6096,-1.05,0;2.6637,7.3023,0;3.9684,5.0505,0;-3.7046,.5555,0;3.976,-1.6672,0;-1.69,-1.6831,0;3.6737,1.3227,0;-.7634,.7487,0;-.5571,1.3845,0;-4.9909,-2.1851,0;-4.5433,-2.6825,0;.0518,-.4973,0;1.5638,1.3845,0;1.4904,-.1047,0;-1.8548,6.472,0;-2.3535,5.6052,0;-2.5375,6.288,0;5.2531,-2.0381,0;6.2482,-1.9397,0;5.7999,-2.4865,0;1.9761,5.9779,0;2.4774,5.1126,0;-1.4867,5.1066,0;-.988,5.9733,0;-.0007,2.5418,0;.9993,2.5434,0;-.6199,4.6079,0;-.1212,5.4747,0;.9977,3.5434,0;-.0023,3.5418,0;1.5731,-2.8259,0;
Duplicates	CHEMBL110700_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110700_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110700_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110700_p0.sdf